ChemSpider 2D Image | Methyl 2-methoxy-6-nitrobenzoate | C9H9NO5

Methyl 2-methoxy-6-nitrobenzoate

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID19843904

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Méthoxy-6-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-6-nitro-, methyl ester [ACD/Index Name]
Methyl 2-methoxy-6-nitrobenzoate [ACD/IUPAC Name]
Methyl-2-methoxy-6-nitrobenzoat [German] [ACD/IUPAC Name]
MFCD11656789 [MDL number]
[77901-52-1]
3-(Methylsulfonyl)benzylamine
771573-22-9 [RN]
77901-52-1 [RN]
AG-H-12343
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 326.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 152.2±24.3 °C
Index of Refraction: 1.541
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.57
ACD/KOC (pH 5.5): 292.55
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.57
ACD/KOC (pH 7.4): 292.55
Polar Surface Area: 81 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 163.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00021  (Modified Grain method)
    Subcooled liquid VP: 0.00102 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  523.1
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1025.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-009  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -6.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6481
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4607
   Biowin6 (MITI Non-Linear Model):   0.1411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5265
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 8.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  3.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6509 E-12 cm3/molecule-sec
      Half-Life =     6.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.32
      Log Koc:  1.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.630 (BCF = 4.262)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6919  hours   (288.3 days)
    Half-Life from Model Lake :  7.56E+004  hours   (3150 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.955           155          1000       
   Water     30.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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